List of works - Weitao Yang

Accurate Quantum Mechanical/Molecular Mechanical Calculations of Reduction Potentials in Azurin Variants

scientific article published on 10 August 2018

Accurate Quasiparticle Spectra from the T-Matrix Self-Energy and the Particle-Particle Random Phase Approximation.

scientific article published on 27 June 2017

Accurate Treatment of Charge-Transfer Excitations and Thermally Activated Delayed Fluorescence Using the Particle-Particle Random Phase Approximation.

scientific article published on 30 May 2018

Analysis of hydrogen-bond interaction potentials from the electron density: integration of noncovalent interaction regions.

scientific article published on 25 July 2011

Approximating Quasiparticle and Excitation Energies from Ground State Generalized Kohn-Sham Calculations

scientific article published on 10 January 2019

Charge transfer excitation energies from ground state density functional theory calculations

scientific article published on 01 April 2019

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

scientific article

Engineering Substrate Interaction To Improve Hydrogen Evolution Catalysis of Monolayer MoS2 Films beyond Pt

scientific article published on 21 January 2020

Excitation Energies from the Single-Particle Green's Function with the GW Approximation

scientific article published on 28 March 2019

Excitation energies from particle-particle random phase approximation with accurate optimized effective potentials

scientific article

Excited-State Potential Energy Surfaces, Conical Intersections, and Analytical Gradients from Ground-State Density Functional Theory

scientific article published on 06 May 2019

Force Field for Water Based on Neural Network

scientific article published on 04 June 2018

Generalized Optimized Effective Potential for Orbital Functionals and Self-Consistent Calculation of Random Phase Approximations

scientific article published on 12 September 2017

Internal force corrections with machine learning for quantum mechanics/molecular mechanics simulations.

scientific article published in October 2017

Introductory lecture: when the density of the noninteracting reference system is not the density of the physical system in density functional theory

scientific article published on 21 October 2020

LibSC: Library for Scaling Correction Methods in Density Functional Theory

scientific article published on 21 January 2022

Molecular Dynamics Simulations with Quantum Mechanics / Molecular Mechanics and Adaptive Neural Networks.

scientific article published on 13 February 2018

Multireference Density Functional Theory with Generalized Auxiliary Systems for Ground and Excited States.

scientific article published on 31 August 2017

Plasmon-Enhanced Catalysis: Distinguishing Thermal and Nonthermal Effects.

scientific article published on 13 February 2018

Preserving Symmetry and Degeneracy in the Localized Orbital Scaling Correction Approach

scientific article published on 10 February 2020

Regularized Localized Molecular Orbitals in a Divide-and-Conquer Approach for Linear Scaling Calculations

scientific article published on 13 April 2022

Renormalized Singles Green's Function for Quasi-Particle Calculations beyond the G0 W0 Approximation

scientific article published on 16 January 2019

Revealing noncovalent interactions

scientific article

Revisiting the Hole Size in Double Helical DNA with Localized Orbital Scaling Corrections

scientific article published on 09 April 2020

Self-Consistent Calculation of the Localized Orbital Scaling Correction for Correct Electron Densities and Energy-Level Alignments in Density Functional Theory

scientific article published on 20 November 2020

Single, Double Electronic Excitations and Exciton Effective Conjugation Lengths in π-Conjugated Systems

scientific article published on 06 July 2018

Solvation Free Energy Calculations with Quantum Mechanics/Molecular Mechanics and Machine Learning Models

scientific article published on 15 January 2019

The role of conformational fluctuations of protein towards methylation in DNA by cytosine-5-Methyltransferase

scientific article published on 16 November 2018

Time-Dependent Coupled Perturbed Hartree-Fock and Density-Functional-Theory Approach for Calculating Frequency-Dependent (Hyper)Polarizabilities with Nonorthogonal Localized Molecular Orbitals.

scientific article published on 14 August 2017

Toward Building Protein Force Fields by Residue-Based Systematic Molecular Fragmentation and Neural Network

scientific article published on 07 January 2019

List of works by Weitao Yang

Accurate Quantum Mechanical/Molecular Mechanical Calculations of Reduction Potentials in Azurin Variants

Accurate Quasiparticle Spectra from the T-Matrix Self-Energy and the Particle-Particle Random Phase Approximation.

Accurate Treatment of Charge-Transfer Excitations and Thermally Activated Delayed Fluorescence Using the Particle-Particle Random Phase Approximation.

Analysis of hydrogen-bond interaction potentials from the electron density: integration of noncovalent interaction regions.

Approximating Quasiparticle and Excitation Energies from Ground State Generalized Kohn-Sham Calculations

Charge transfer excitation energies from ground state density functional theory calculations

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

Engineering Substrate Interaction To Improve Hydrogen Evolution Catalysis of Monolayer MoS2 Films beyond Pt

Excitation Energies from the Single-Particle Green's Function with the GW Approximation

Excitation energies from particle-particle random phase approximation with accurate optimized effective potentials

Excited-State Potential Energy Surfaces, Conical Intersections, and Analytical Gradients from Ground-State Density Functional Theory

Force Field for Water Based on Neural Network

Generalized Optimized Effective Potential for Orbital Functionals and Self-Consistent Calculation of Random Phase Approximations

Internal force corrections with machine learning for quantum mechanics/molecular mechanics simulations.

Introductory lecture: when the density of the noninteracting reference system is not the density of the physical system in density functional theory

LibSC: Library for Scaling Correction Methods in Density Functional Theory

Molecular Dynamics Simulations with Quantum Mechanics / Molecular Mechanics and Adaptive Neural Networks.

Multireference Density Functional Theory with Generalized Auxiliary Systems for Ground and Excited States.

Plasmon-Enhanced Catalysis: Distinguishing Thermal and Nonthermal Effects.

Preserving Symmetry and Degeneracy in the Localized Orbital Scaling Correction Approach

Regularized Localized Molecular Orbitals in a Divide-and-Conquer Approach for Linear Scaling Calculations

Renormalized Singles Green's Function for Quasi-Particle Calculations beyond the G0 W0 Approximation

Revealing noncovalent interactions

Revisiting the Hole Size in Double Helical DNA with Localized Orbital Scaling Corrections

Self-Consistent Calculation of the Localized Orbital Scaling Correction for Correct Electron Densities and Energy-Level Alignments in Density Functional Theory

Single, Double Electronic Excitations and Exciton Effective Conjugation Lengths in π-Conjugated Systems

Solvation Free Energy Calculations with Quantum Mechanics/Molecular Mechanics and Machine Learning Models

The role of conformational fluctuations of protein towards methylation in DNA by cytosine-5-Methyltransferase

Time-Dependent Coupled Perturbed Hartree-Fock and Density-Functional-Theory Approach for Calculating Frequency-Dependent (Hyper)Polarizabilities with Nonorthogonal Localized Molecular Orbitals.

Toward Building Protein Force Fields by Residue-Based Systematic Molecular Fragmentation and Neural Network